Compound Detail

CHEMBL4577258

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CC(=O)O.CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4577258
Phase	Preclinical
Structure Type	MOL
InChI Key	GZTCTVFBVJLJOM-XFULWGLBSA-N
Parent Compound	CHEMBL4448921
Active Moiety	CHEMBL4448921

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

405.5

MW (Da)

2.06

ALogP

HBA

HBD

125.6

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H27N9O3
MW	465.52
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-1.42

Activity Summary

IC50 11 meas. best 9.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	9.4	9.4	0.4	1
Unchecked CHEMBL612545	IC50	7.04	7.04	91.1	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.0	7.0	100.5	1
AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 CHEMBL2111345	IC50	6.97	6.97	107.5	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	6.29	6.29	511.8	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	IC50	6.2	6.2	625.7	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	IC50	6.13	6.13	735.5	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	IC50	5.76	5.76	1729.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	5.57	5.57	2713.8	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	5.5	5.5	3156.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	5.37	5.37	4297.5	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	IC50	=	0.4	nM	9.4	Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues)...	30986571
Unchecked	IC50	=	91.11	nM	7.04	Inhibition of AMPK alpha2beta1gamma1 (unknown origin) using biotin-labelled STK ...	30986571
Receptor-type tyrosine-protein kinase FLT3	IC50	=	100.45	nM	7.0	Inhibition of recombinant human C-terminal His-tagged FLT3 (M1 to N541 residues)...	30986571
AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1	IC50	=	107.5	nM	6.97	Inhibition of AMPKalpha1beta1gamma1 (unknown origin) using biotin-labelled STK s...	30986571
Serine/threonine-protein kinase pim-1	IC50	=	511.8	nM	6.29	Inhibition of recombinant human full length N-terminal His-tagged PIM1 (1 to 313...	30986571
Ribosomal protein S6 kinase beta-1	IC50	=	625.68	nM	6.2	Inhibition of p70S6K (unknown origin) using biotin-labelled STK substrate-1 as s...	30986571
Serine/threonine-protein kinase pim-3	IC50	=	735.53	nM	6.13	Inhibition of PIM3 (unknown origin) incubated for 60 mins using biotin-labelled ...	30986571
Serine/threonine-protein kinase Chk2	IC50	=	1729.0	nM	5.76	Inhibition of recombinant human N-terminal GST-tagged CHK2 (M1 to L543 residues)...	30986571
Tyrosine-protein kinase Blk	IC50	=	2713.75	nM	5.57	Inhibition of BLK (unknown origin) using biotin-labelled STK substrate-1 as subs...	30986571
Tyrosine-protein kinase Lck	IC50	=	3156.0	nM	5.5	Inhibition of LCK (unknown origin) incubated for 60 mins by HTRF assay	30986571
Tyrosine-protein kinase Lyn	IC50	=	4297.5	nM	5.37	Inhibition of LYN (unknown origin) incubated for 60 mins by HTRF assay	30986571

Literature References

PubMed	DOI	Target Context	# Activities
30986571	10.1016/j.ejmech.2019.03.062	Z-138	5
30986571	10.1016/j.ejmech.2019.03.062	Unchecked	2
30986571	10.1016/j.ejmech.2019.03.062	ADMET	2
30986571	10.1016/j.ejmech.2019.03.062	Tyrosine-protein kinase Lck	1
30986571	10.1016/j.ejmech.2019.03.062	Tyrosine-protein kinase Blk	1
30986571	10.1016/j.ejmech.2019.03.062	Receptor-type tyrosine-protein kinase FLT3	1
30986571	10.1016/j.ejmech.2019.03.062	Protein kinase C epsilon type	1
30986571	10.1016/j.ejmech.2019.03.062	Ribosomal protein S6 kinase beta-1	1
30986571	10.1016/j.ejmech.2019.03.062	Cyclin-dependent kinase 2	1
30986571	10.1016/j.ejmech.2019.03.062	Cyclin-dependent kinase 1	1
30986571	10.1016/j.ejmech.2019.03.062	Serine/threonine-protein kinase pim-3	1
30986571	10.1016/j.ejmech.2019.03.062	Serine/threonine-protein kinase pim-1	1
30986571	10.1016/j.ejmech.2019.03.062	AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1	1
30986571	10.1016/j.ejmech.2019.03.062	Serine/threonine-protein kinase Chk2	1
30986571	10.1016/j.ejmech.2019.03.062	Serine/threonine-protein kinase Chk1	1
30986571	10.1016/j.ejmech.2019.03.062	Tyrosine-protein kinase Lyn	1

Data from ChEMBL 36 via Core Engine